(4-nitrophenyl) 3-fluoro-5-(trifluoromethyl)benzoate

C14H7F4NO4 — CID 91730958

IUPAC(4-nitrophenyl) 3-fluoro-5-(trifluoromethyl)benzoate
SMILESO=C(Oc1ccc([N+](=O)[O-])cc1)c1cc(F)cc(C(F)(F)F)c1
InChIInChI=1S/C14H7F4NO4/c15-10-6-8(5-9(7-10)14(16,17)18)13(20)23-12-3-1-11(2-4-12)19(21)22/h1-7H
InChIKeyQTLNOZSGHDQFBP-UHFFFAOYSA-N
MW329.21 g/mol
LogP3.97
Rot. Bonds3

About (4-nitrophenyl) 3-fluoro-5-(trifluoromethyl)benzoate

(4-nitrophenyl) 3-fluoro-5-(trifluoromethyl)benzoate (PubChem CID 91730958) has the molecular formula C14H7F4NO4 and a molecular weight of 329.21 g/mol. Its IUPAC name is (4-nitrophenyl) 3-fluoro-5-(trifluoromethyl)benzoate.

Molecular Properties

Compound Name(4-nitrophenyl) 3-fluoro-5-(trifluoromethyl)benzoate
PubChem CID91730958
Molecular FormulaC14H7F4NO4
Molecular Weight329.21 g/mol
Exact Mass329.03
IUPAC Name(4-nitrophenyl) 3-fluoro-5-(trifluoromethyl)benzoate
SMILESO=C(Oc1ccc([N+](=O)[O-])cc1)c1cc(F)cc(C(F)(F)F)c1
InChIInChI=1S/C14H7F4NO4/c15-10-6-8(5-9(7-10)14(16,17)18)13(20)23-12-3-1-11(2-4-12)19(21)22/h1-7H
InChIKeyQTLNOZSGHDQFBP-UHFFFAOYSA-N
XLogP3.97
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.21
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

1-O-methyl 3-O-(4-nitrophenyl) 5-hydroxybenzene-1,3-dicarboxylate
CID 58003779
(2-chloro-4-nitrophenyl) 3,5-difluorobenzoate
CID 8881570
(2-methoxy-5-nitrophenyl) 3,5-difluorobenzoate
CID 8908156
(4-benzoylphenyl) 4-nitrobenzoate
CID 2678928
(4-nitrophenyl) 4-phenylbenzoate
CID 788881
(4-nitrophenyl) N-[4-(trifluoromethyl)anilino]carbamate
CID 59053946
[4-(4-fluorobenzoyl)phenyl] 3-nitrobenzoate
CID 2713472
guanidine;(4-nitrophenyl) benzoate
CID 68771606
(4-nitrophenyl) 3-bromo-4-methylbenzoate
CID 23011071
1-[3,5-bis(trifluoromethyl)phenyl]-2-(4-nitrophenyl)sulfonylethanone
CID 162413850
(3-nitrophenyl) 4-fluorobenzoate
CID 4812720
(4-cyclohexylphenyl) 4-nitrobenzoate
CID 806409

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl) 3-fluoro-5-(trifluoromethyl)benzoate?
The IUPAC name of (4-nitrophenyl) 3-fluoro-5-(trifluoromethyl)benzoate (CID 91730958) is (4-nitrophenyl) 3-fluoro-5-(trifluoromethyl)benzoate.
What is the SMILES notation for (4-nitrophenyl) 3-fluoro-5-(trifluoromethyl)benzoate?
The canonical SMILES for (4-nitrophenyl) 3-fluoro-5-(trifluoromethyl)benzoate is O=C(Oc1ccc([N+](=O)[O-])cc1)c1cc(F)cc(C(F)(F)F)c1.
What is the InChIKey of (4-nitrophenyl) 3-fluoro-5-(trifluoromethyl)benzoate?
The InChIKey is QTLNOZSGHDQFBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7F4NO4/c15-10-6-8(5-9(7-10)14(16,17)18)13(20)23-12-3-1-11(2-4-12)19(21)22/h1-7H.
What are the key properties of (4-nitrophenyl) 3-fluoro-5-(trifluoromethyl)benzoate?
(4-nitrophenyl) 3-fluoro-5-(trifluoromethyl)benzoate has a molecular weight of 329.21 g/mol, XLogP of 3.97, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl) 3-fluoro-5-(trifluoromethyl)benzoate is sourced from PubChem (CID 91730958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).